CID 135435100

2-amino-9-(2-isopropoxyphosphonoyloxyethoxymethyl)-1h-purin-6-one

Structural Information

Molecular Formula
C11H17N5O5P
SMILES
CC(C)O[P+](=O)OCCOCN1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C11H16N5O5P/c1-7(2)21-22(18)20-4-3-19-6-16-5-13-8-9(16)14-11(12)15-10(8)17/h5,7H,3-4,6H2,1-2H3,(H2-,12,14,15,17)/p+1
InChIKey
KRZDAHMUIVFQOY-UHFFFAOYSA-O
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-oxo-propan-2-yloxyphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.09674 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10402 169.3
[M+Na]+ 353.08596 176.9
[M-H]- 329.08946 167.0
[M+NH4]+ 348.13056 179.4
[M+K]+ 369.05990 169.8
[M+H-H2O]+ 313.09400 160.6
[M+HCOO]- 375.09494 192.5
[M+CH3COO]- 389.11059 201.2
[M+Na-2H]- 351.07141 172.6
[M]+ 330.09619 173.8
[M]- 330.09729 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.